Input 33-go_shape.01-Si.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -7.929655080000000e+00 | -7.929655080000000e+00 | 3.960000000000000e-07 | 0.000000000000000e+00 | PASS |
| Axis length | 7.181000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | 8.881784197001252e-16 | PASS |
| Axis length | 7.181000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | 8.881784197001252e-16 | PASS |
| Axis length | 7.181000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | 8.881784197001252e-16 | PASS |
| Geometry Si1-x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Geometry Si1-y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Geometry Si1-z | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Geometry Si2-x | 1.343543000000000e+00 | 1.343543000000000e+00 | 6.720000000000000e-06 | -2.220446049250313e-16 | PASS |
| Geometry Si2-y | 1.343543000000000e+00 | 1.343543000000000e+00 | 6.720000000000000e-06 | -2.220446049250313e-16 | PASS |
| Geometry Si2-z | 1.343543000000000e+00 | 1.343543000000000e+00 | 6.720000000000000e-06 | -2.220446049250313e-16 | PASS |
| Force [x] | 1.027493610000000e-14 | 1.107109880000000e-14 | 1.110000000000000e-15 | -7.961627000000002e-16 | PASS |
| Force [y] | 1.028987780000000e-14 | 1.067479960000000e-14 | 1.160000000000000e-15 | -3.849218000000012e-16 | PASS |
| Force [z] | 1.022069200000000e-14 | 1.151024700000000e-14 | 8.350000000000000e-16 | -1.289555000000001e-15 | FAIL |
| Force [x] | -1.027493610000000e-14 | -1.107109880000000e-14 | 1.110000000000000e-15 | 7.961627000000002e-16 | PASS |
| Force [y] | -1.028987780000000e-14 | -1.067479960000000e-14 | 1.160000000000000e-15 | 3.849218000000012e-16 | PASS |
| Force [z] | -1.022069200000000e-14 | -1.151024700000000e-14 | 8.350000000000000e-16 | 1.289555000000001e-15 | FAIL |